Fig. 6: DFT calculations revealing interaction of various impurities with (0001) beryllium surfaces. | Communications Chemistry

Fig. 6: DFT calculations revealing interaction of various impurities with (0001) beryllium surfaces.

From: Hydrogen and helium trapping in hcp beryllium

Fig. 6

Energy gain due to substitutional impurities in a Be slab as a function of the distance from the slab surface for Al, Mg, Si, He and Fe. The substitutional helium is slightly repelled by the surface, but receives a significant energy gain by jumping into the bubble. Only the presence of iron at the surface is energetically unfavorable, while all other elements lead to a significant energy reduction.

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